GB energy vs misorientation

Dear users,

I want plot grain boundary energy as a function of misorientation angle for <100> and <110> STGBs in copper but my results are higher (the difference from literature is around 20%). in my simulation I don’t consider the GB plan parameter.
The second problem is when I calculate the energy for 2 close angles (80° and 82° for example), the difference is very important is that normal ?

best regards,


Zakaria EL OMARI
Ingénieur en mécanique des structures

Doctorant en physique des matériaux LSPM-CNRS